4-bromo-1-(cyclopropylmethyl)-5-[[3-[[2-(trifluoromethyl)piperidin-1-yl]methyl]-2-pyridinyl]oxy]benzotriazole

C22H23BrF3N5O — CID 50994908

IUPAC4-bromo-1-(cyclopropylmethyl)-5-[[3-[[2-(trifluoromethyl)piperidin-1-yl]methyl]-2-pyridinyl]oxy]benzotriazole
SMILESFC(F)(F)C1CCCCN1Cc1cccnc1Oc1ccc2c(nnn2CC2CC2)c1Br
InChIInChI=1S/C22H23BrF3N5O/c23-19-17(9-8-16-20(19)28-29-31(16)12-14-6-7-14)32-21-15(4-3-10-27-21)13-30-11-2-1-5-18(30)22(24,25)26/h3-4,8-10,14,18H,1-2,5-7,11-13H2
InChIKeyKMCRIOFLPFQFHF-UHFFFAOYSA-N
MW510.36 g/mol
LogP5.71
Rot. Bonds6

About 4-bromo-1-(cyclopropylmethyl)-5-[[3-[[2-(trifluoromethyl)piperidin-1-yl]methyl]-2-pyridinyl]oxy]benzotriazole

4-bromo-1-(cyclopropylmethyl)-5-[[3-[[2-(trifluoromethyl)piperidin-1-yl]methyl]-2-pyridinyl]oxy]benzotriazole (PubChem CID 50994908) has the molecular formula C22H23BrF3N5O and a molecular weight of 510.36 g/mol. Its IUPAC name is 4-bromo-1-(cyclopropylmethyl)-5-[[3-[[2-(trifluoromethyl)piperidin-1-yl]methyl]-2-pyridinyl]oxy]benzotriazole.

Molecular Properties

Compound Name4-bromo-1-(cyclopropylmethyl)-5-[[3-[[2-(trifluoromethyl)piperidin-1-yl]methyl]-2-pyridinyl]oxy]benzotriazole
PubChem CID50994908
Molecular FormulaC22H23BrF3N5O
Molecular Weight510.36 g/mol
Exact Mass509.10
IUPAC Name4-bromo-1-(cyclopropylmethyl)-5-[[3-[[2-(trifluoromethyl)piperidin-1-yl]methyl]-2-pyridinyl]oxy]benzotriazole
SMILESFC(F)(F)C1CCCCN1Cc1cccnc1Oc1ccc2c(nnn2CC2CC2)c1Br
InChIInChI=1S/C22H23BrF3N5O/c23-19-17(9-8-16-20(19)28-29-31(16)12-14-6-7-14)32-21-15(4-3-10-27-21)13-30-11-2-1-5-18(30)22(24,25)26/h3-4,8-10,14,18H,1-2,5-7,11-13H2
InChIKeyKMCRIOFLPFQFHF-UHFFFAOYSA-N
XLogP5.71
TPSA56.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.36
LogP ≤ 55.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-(cyclopropylmethyl)-5-[[3-[[2-(trifluoromethyl)piperidin-1-yl]methyl]-2-pyridinyl]oxy]benzotriazole?
The IUPAC name of 4-bromo-1-(cyclopropylmethyl)-5-[[3-[[2-(trifluoromethyl)piperidin-1-yl]methyl]-2-pyridinyl]oxy]benzotriazole (CID 50994908) is 4-bromo-1-(cyclopropylmethyl)-5-[[3-[[2-(trifluoromethyl)piperidin-1-yl]methyl]-2-pyridinyl]oxy]benzotriazole.
What is the SMILES notation for 4-bromo-1-(cyclopropylmethyl)-5-[[3-[[2-(trifluoromethyl)piperidin-1-yl]methyl]-2-pyridinyl]oxy]benzotriazole?
The canonical SMILES for 4-bromo-1-(cyclopropylmethyl)-5-[[3-[[2-(trifluoromethyl)piperidin-1-yl]methyl]-2-pyridinyl]oxy]benzotriazole is FC(F)(F)C1CCCCN1Cc1cccnc1Oc1ccc2c(nnn2CC2CC2)c1Br.
What is the InChIKey of 4-bromo-1-(cyclopropylmethyl)-5-[[3-[[2-(trifluoromethyl)piperidin-1-yl]methyl]-2-pyridinyl]oxy]benzotriazole?
The InChIKey is KMCRIOFLPFQFHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23BrF3N5O/c23-19-17(9-8-16-20(19)28-29-31(16)12-14-6-7-14)32-21-15(4-3-10-27-21)13-30-11-2-1-5-18(30)22(24,25)26/h3-4,8-10,14,18H,1-2,5-7,11-13H2.
What are the key properties of 4-bromo-1-(cyclopropylmethyl)-5-[[3-[[2-(trifluoromethyl)piperidin-1-yl]methyl]-2-pyridinyl]oxy]benzotriazole?
4-bromo-1-(cyclopropylmethyl)-5-[[3-[[2-(trifluoromethyl)piperidin-1-yl]methyl]-2-pyridinyl]oxy]benzotriazole has a molecular weight of 510.36 g/mol, XLogP of 5.71, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-(cyclopropylmethyl)-5-[[3-[[2-(trifluoromethyl)piperidin-1-yl]methyl]-2-pyridinyl]oxy]benzotriazole is sourced from PubChem (CID 50994908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).